S439-0686 Screening compound: 3-{3-[6-(2-chlorophenyl)-4H,6H,7H-[1,2,3]triazolo[4,3-c][1,4]oxazin-3-yl]-1,2,4-oxadiazol-5-yl}-N,N-dimethylaniline

S439-0686 Screening compound: 3-{3-[6-(2-chlorophenyl)-4H,6H,7H-[1,2,3]triazolo[4,3-c][1,4]oxazin-3-yl]-1,2,4-oxadiazol-5-yl}-N,N-dimethylaniline
S439-0686 Screening compound: 3-{3-[6-(2-chlorophenyl)-4H,6H,7H-[1,2,3]triazolo[4,3-c][1,4]oxazin-3-yl]-1,2,4-oxadiazol-5-yl}-N,N-dimethylaniline alternative view

Chemical Structure Depiction of ChemDiv screening compound S439-0686
3-{3-[6-(2-chlorophenyl)-4H,6H,7H-[1,2,3]triazolo[4,3-c][1,4]oxazin-3-yl]-1,2,4-oxadiazol-5-yl}-N,N-dimethylaniline

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

S439-0686

Molecular Formula

C21H19ClN6O2 (C21 H19 ClN6 O2)

Compound Name

3-{3-[6-(2-chlorophenyl)-4H,6H,7H-[1,2,3]triazolo[4,3-c][1,4]oxazin-3-yl]-1,2,4-oxadiazol-5-yl}-N,N-dimethylaniline

IUPAC name

3-{3-[6-(2-chlorophenyl)-4H6H7H-[123]triazolo[43-c][14]oxazin-3-yl]-124-oxadiazol-5-yl}-NN-dimethylaniline

SMILES

CN(C)c1cccc(-c2nc(-c3c(COC(C4)c(cccc5)c5Cl)n4nn3)no2)c1

InChI

InChI=1S/C21H19ClN6O2/c1-27(2)14-7-5-6-13(10-14)21-23-20(25-30-21)19-17-12-29-18(11-28(17)26-24-19)15-8-3-4-9-16(15)22/h3-10,18H,11-12H2,1-2H3/t18-/m0/s1

InChI Key

LKLUEMQWNRZWGN-SFHVURJKSA-N

MDL Number (MFCD)

MFCD29005953

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

422.87

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.955

Distribution Coefficient, logD

3.954

Water Solubility, LogSw

-4.30

Polar Surface Area

68.970

Acid Dissociation Constant (pKa)

19.95

Base Dissociation Constant (pKb)

7.47

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.80

S439-0686 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • Receptor's ligands
Structure:
  • Mimetics
  • Cyclic compounds
Targets:
  • GPCR

References: we are preparing a list of scientific research reports with S439-0686 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S439-0686?
Check Price and Availability of S439-0686, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of S439-0686 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S439-0686
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S439-0686
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of S439-0686 available by request